UCSF

ZINC05212600

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 25th, 2006 27 Yes

Popular Name: [2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-oxo-ethyl] [2-(2,5-dioxabicyclo[4.4.0]deca-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 8.01 -14.62 1 7 0 91 389.791 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 500 0.33 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 500 0.33 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.